[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate

C28H21F3O5S — CID 170022636

IUPAC[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc3c(sc4c(C(F)(F)F)c(OC(=O)C(=C)C)ccc43)c2OC)cc1
InChIInChI=1S/C28H21F3O5S/c1-14(2)26(32)35-17-8-6-16(7-9-17)18-10-11-20-19-12-13-21(36-27(33)15(3)4)22(28(29,30)31)24(19)37-25(20)23(18)34-5/h6-13H,1,3H2,2,4-5H3
InChIKeyVJUKNUNYJJIGTN-UHFFFAOYSA-N
MW526.53 g/mol
LogP7.71
Rot. Bonds6

About [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate

[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 170022636) has the molecular formula C28H21F3O5S and a molecular weight of 526.53 g/mol. Its IUPAC name is [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
PubChem CID170022636
Molecular FormulaC28H21F3O5S
Molecular Weight526.53 g/mol
Exact Mass526.11
IUPAC Name[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc3c(sc4c(C(F)(F)F)c(OC(=O)C(=C)C)ccc43)c2OC)cc1
InChIInChI=1S/C28H21F3O5S/c1-14(2)26(32)35-17-8-6-16(7-9-17)18-10-11-20-19-12-13-21(36-27(33)15(3)4)22(28(29,30)31)24(19)37-25(20)23(18)34-5/h6-13H,1,3H2,2,4-5H3
InChIKeyVJUKNUNYJJIGTN-UHFFFAOYSA-N
XLogP7.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170024758
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118147467
[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170021571
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-[4-methoxy-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]phenyl] prop-2-enoate
CID 170035434
(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
CID 170024961
[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170020861
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
CID 146664163
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471

Frequently Asked Questions

What is the IUPAC name of [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate (CID 170022636) is [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc3c(sc4c(C(F)(F)F)c(OC(=O)C(=C)C)ccc43)c2OC)cc1.
What is the InChIKey of [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is VJUKNUNYJJIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O5S/c1-14(2)26(32)35-17-8-6-16(7-9-17)18-10-11-20-19-12-13-21(36-27(33)15(3)4)22(28(29,30)31)24(19)37-25(20)23(18)34-5/h6-13H,1,3H2,2,4-5H3.
What are the key properties of [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate?
[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 526.53 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170022636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).